ethyl 4-amino-2-sulfanylpyrimidine-5-carboxylate

• ChemBase ID: 78878
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: n1c(c(cnc1S)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)S
• InChI: InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)
• InChIKey: DKTWKRWWQKVQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-sulfanylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-sulfanylpyrimidine-5-carboxylate
• Synonyms: 4-Amino-2-mercaptopyrimidine-5-carboxylic acid ethyl ester; Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate; ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate; Ethyl 4-Amino-2-mercaptopyrimidine-5-carboxylic Acid, Ethyl Ester; 4-氨基-2-巯基嘧啶-5-甲基乙酯

Database IDs

• CAS Number: 774-07-2
• MDL Number: MFCD00023227
• Beilstein Number: 176363
• PubChem SID: 162043641
• PubChem CID: 759149

CALCULATED PROPERTIES

• Acid pKa: 8.942613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5965421
• LogD (pH = 7.4): 1.5857258
• Log P: 1.5975451
• Molar Refractivity: 52.4659 cm^3
• Polarizability: 19.086128 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 261-263°C; 276 - 278°C; ca 260°C dec.
• Hydrophobicity(logP): -0.871

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: UV7720000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%